1-ethyl-3-(4-phenyl-1H-imidazol-5-yl)piperidine

• ChemBase ID: 730543
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: c1(c(nc[nH]1)c1ccccc1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H21N3/c1-2-19-10-6-9-14(11-19)16-15(17-12-18-16)13-7-4-3-5-8-13/h3-5,7-8,12,14H,2,6,9-11H2,1H3,(H,17,18)
• InChIKey: VAKSHCFUGVZBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(4-phenyl-1H-imidazol-5-yl)piperidine
• IUPAC Traditional name: 1-ethyl-3-(5-phenyl-3H-imidazol-4-yl)piperidine
• Synonyms: 1-ethyl-3-(4-phenyl-1H-imidazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1266723
• LogD (pH = 7.4): 0.6029022
• Log P: 2.6163764
• Molar Refractivity: 79.097 cm^3
• Polarizability: 31.785671 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.65
• LOG S: -3.17
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3